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EC number: 281-848-0 | CAS number: 84041-67-8
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
Skin Irritation:
The dermal irritation potential of dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Predicton was done uaing OECD QSAR V3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate)
- IUPAC name: dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]
- Molecular formula: C20H14N2O7S22/3Al
- Molecular weight: 1423.3254 g/mol
- Substance type: Organic
- Smiles: c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.[Al+3].[Al+3] - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- shaved
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.5ml
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 11 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and "y" )
and "z" )
and ("aa"
and "ab" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Azo
compound OR Hydroxy compound OR Phenol OR Sulfonic acid OR Sulfonic acid
derivative by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C]
OR Azo [-N=N-] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur
attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic
carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur
{v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach
[-SO2-O] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Azo OR Fused carbocyclic
aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aryl OR Azo OR Fused carbocyclic
aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional
groups ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR Radical >> ROS formation after
GSH depletion OR Radical >> ROS formation after GSH depletion (indirect)
OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR Radical >> ROS formation after GSH depletion >> Quinone
methides OR SN1 OR SN1 >> Alkylation after metabolically formed
carbenium ion species OR SN1 >> Alkylation after metabolically formed
carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN2 OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >>
Direct acting epoxides formed after metabolic activation OR SN2 >>
Direct acting epoxides formed after metabolic activation >> Quinoline
Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at
an activated carbon atom >> Quinoline Derivatives by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR
SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation
>> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Michael Addition OR Michael Addition >> Michael addition on
conjugated systems with electron withdrawing group OR Michael Addition
>> Michael addition on conjugated systems with electron withdrawing
group >> alpha,beta-Carbonyl compounds with polarized double bonds OR
Michael Addition >> Polarised Alkenes OR Michael Addition >> Polarised
Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines
or triazines OR Nucleophilic addition OR Nucleophilic addition >>
Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Ketones OR SNAr OR SNAr >>
Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds OR SNAr >> Nucleophilic aromatic substitution on activated
aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds
by Protein binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Acylation
involving an activated (glucuronidated) sufonamide group OR Ac-SN2 >>
Acylation involving an activated (glucuronidated) sufonamide group >>
Arenesulphonamides OR AN2 OR AN2 >> Michael-type addition to quinoid
structures OR AN2 >> Michael-type addition to quinoid structures >>
Phenols OR AN2 >> Nucleophilic addition at polarized N-functional double
bond OR AN2 >> Nucleophilic addition at polarized N-functional double
bond >> Arenesulphonamides OR AN2 >> Nucleophilic addition to
pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR
AN2 >> Nucleophilic addition to pyridonimine tautomer of
aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic
Amines OR Radical mechanism OR Radical mechanism >> ROS generation and
direct attack of hydroxyl radical to the C8 position of nucleoside base
OR Radical mechanism >> ROS generation and direct attack of hydroxyl
radical to the C8 position of nucleoside base >> Heterocyclic Aromatic
Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated
heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base >> Heterocyclic Aromatic Amines by Protein binding
alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C]
AND Azo [-N=N-] AND Hydroxy, aromatic attach [-OH] AND Hydroxy, sulfur
attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic
carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur
{v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic
attach [-SO2-O] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "p"
Similarity
boundary:Target:
Oc1c2ccccc2c(S(O)(=O)=O)cc1N=Nc1ccc(S(O)(=O)=O)c2ccccc12
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkylphenols OR Multi Cyclic
Hydrocarbons by rtER Expert System ver.1 - USEPA
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as 1 to 10 days by Ultimate biodeg
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not categorized by US-EPA New
Chemical Categories
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Lanthanides or Rare Earth Metals
by US-EPA New Chemical Categories
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Metals, oxidative stress
(Nongenotox) OR Structural alert for nongenotoxic carcinogenicity by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Azo
compound AND Hydroxy compound AND Phenol AND Sulfonic acid AND Sulfonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
ONLY
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.528
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.97
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3..3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate)
- IUPAC name: dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]
- Molecular formula: C20H14N2O7S22/3Al
- Molecular weight: 1423.3254 g/mol
- Substance type: Organic
- Smiles: c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.[Al+3].[Al+3] - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1 ml
- Duration of treatment / exposure:
- 1 second
- Observation period (in vivo):
- 1,24,48 and 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- no irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Azo
compound OR Hydroxy compound OR Phenol OR Sulfonic acid OR Sulfonic acid
derivative by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C]
OR Azo [-N=N-] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur
attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic
carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur
{v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach
[-SO2-O] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Azo OR Fused carbocyclic
aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aryl OR Azo OR Fused carbocyclic
aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional
groups ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR Radical >> ROS formation after
GSH depletion OR Radical >> ROS formation after GSH depletion (indirect)
OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR Radical >> ROS formation after GSH depletion >> Quinone
methides OR SN1 OR SN1 >> Alkylation after metabolically formed
carbenium ion species OR SN1 >> Alkylation after metabolically formed
carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN2 OR SN2 >> Alkylation, direct acting epoxides and
related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >>
Direct acting epoxides formed after metabolic activation OR SN2 >>
Direct acting epoxides formed after metabolic activation >> Quinoline
Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at
an activated carbon atom >> Quinoline Derivatives by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds OR High
reactive >> Vinyl pyridines OR Low reactive OR Low reactive >>
Sulfanilic acid derivatives OR Moderate reactive OR Moderate reactive >>
Activated 1,3,5-triazine derivatives by DPRA Cysteine peptide depletion
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, MW>500 OR Non binder, non
cyclic structure OR Non binder, without OH or NH2 group OR Strong
binder, NH2 group OR Strong binder, OH group OR Very strong binder, OH
group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aromatic diazo (Genotox) OR
Hydrazine (Genotox) OR Primary aromatic amine,hydroxyl amine and its
derived esters (Genotox) OR Structural alert for genotoxic
carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.476
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.56
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments along with predicted data for target chemical and its structurally similar read across substances, Disodium 4-hydroxy-3-[(4-sulphonatonaphthyl)azo] naphthalenesulphonate [CAS: 3567-69-9] and Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate [CAS: 4548-53-2]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated fordialuminium tris[4-hydroxy-3-[(4 -sulphonato-1-naphthyl)azo]naphthalenesulphonate]. It was estimated thatdialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was not irritating to skin of New Zealand White rabbits.
This result is supported by the experimental study conductedin an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) for thestructurally similar read across substance, Disodium 4-hydroxy-3-[(4-sulphonatonaphthyl)azo] naphthalenesulphonate [CAS: 3567-69-9]. The study was performed as per OECD Guidelines 402 and complying to the GLP procedures. The test item was applied to shorn skin of 5 male and 5 female Sprague Dawley rats at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. From the study, it can be concluded that the test substance ‘Disodium 4-hydroxy-3-[(4-sulphonatonaphthyl)azo] naphthalenesulphonate’ is nonirritant to the skin of Sprague Dawley rats when applied to the shorn skin of 5 male and 5 female animals at the tested dose level of 2000 mg/kg body weight. Also the erythema and edema score of rats was calculated as 0. Thus it can be concluded that the substance Disodium 4-hydroxy-3-[(4-sulphonatonaphthyl)azo] naphthalenesulphonate can be classified under the category "Not Classified".
These results are also supported by theexperimental study conductedin an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) for the structurally similar read across substance, Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate [CAS: 4548-53-2]. The study was performed as per OECD Guidelines 402 and complying to the GLP procedures. The test item was applied to shorn skin of 5 male and 5 Sprague Dawley rats at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. From the study, it can be concluded that the test substance ‘Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4 -hydroxynaphthalene-1-sulphonate’ is nonirritant to the skin of Sprague Dawley rats when applied to the shorn skin of 5 male and 5 female animals at the tested dose level of 2000 mg/kg body weight. Also the erythema and edema score of rats was calculated as 0. Thus it can be concluded that the substance, Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxy naphthalene-1-sulphonate can be classified under the category "Not Classified".
Based on the available data for the target and read across substances and applying the weight of evidence approach, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] can be considered to be not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye Irritation:
In different studies, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo and in vitro experiments along with predicted data for target chemical and its structurally similar read across substances, Disodium 3-[(2,4 -dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate [CAS: 4548-53-2] and 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt (Acid Red 18) [2611-82-7]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated fordialuminium tris[4-hydroxy-3 -[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]. It was estimated thatdialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] was not irritating to eyes of New Zealand White rabbits.
This result is supported by the experimental study summarized in Scientific Committee on Cosmetology (seventh series), 1988; for the structurally similar read across substance, Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate [CAS: 4548-53-2]. Ponceau SX 5% in formulation was instilled into the eyes of rabbits and observed for signs of irritation (duration not mentioned). Ponceau SX 5% in formulation did not cause any irritation to rabbit eyes.
Hence, Ponceau SX can be considered not irritating to rabbit eyes.
These results are supported by the experimental study summarized in THE SCIENTIFIC COMMITTEE ON COSMETIC PRODUCTS AND NON-FOOD PRODUCTS (SCCNFP), last updated 23 April 2004; for the structurally similar read across substance, 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt (Acid Red 18) [2611-82-7]. The ocular irritation was assessed by determining the Cytotoxicity in the neutral red uptake assay (NRU) on human keratinocytes with the modification that human keratinocytes of the HaCaT cell line were used. The treatment was performed in serum-free culture medium. Doses from 681 – 10000 μg/ml [1% in water] were applied together with appropriate controls. Two independent NRU assays with identical doses were performed. No NRU-50 value could be determined from the cytotoxicity curves as the viability was still 61% in the first assay and 70% in the second, so the NRU-50 was reported to be > 10000 μg/ml.
Hence, Acid red 18 can be considered not irritating to Human Keratinocytes in the neutral red uptake assay.
Based on the available data for the target and read across substances and applying the weight of evidence approach, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] can be considered to be not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
Based on the available information, dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] is not likely to cause any irritation to eyes and skin.
Hence,dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] can be classified under the category “Not Classified” as per CLP regulation.
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